ADL: Torsion freedom

Paola Beassoni paobeassoni at gmail.com
Fri Oct 5 14:10:40 PDT 2007


Dear all,
I'm a new user of Autodock4 (and linux also) and i'm trynging to make
docking of an enzyme with the substrate.
When I select the flexible residues of the active site, and try to
save the pdb:flex.pdbqt file, i have an error in the pythin shell. I
will paste the error below.
Nevertheless i can do dock correctly if i consider the enzyme as rigid molecule.
Somebody can help me?
Thanks!
Paola
This is the error:

IDLE 1.1.2      ==== No Subprocess ====
>>> ['ATOM', 'CONECT', 'END', 'HELIX', 'HETATM', 'SHEET', 'TER']
ERROR *********************************************
Traceback (most recent call last):
  File "/home/paola/MGLTools-1.4.5/MGLToolsPckgs/ViewerFramework/VF.py",
line 711, in tryto
    result = apply( command, args, kw )
  File "/home/paola/MGLTools-1.4.5/MGLToolsPckgs/AutoDockTools/autoflexCommands.py",
line 2208, in doit
    self.writeResidue(item, outfileptr)
  File "/home/paola/MGLTools-1.4.5/MGLToolsPckgs/AutoDockTools/autoflexCommands.py",
line 2349, in writeResidue
    if bond.activeTors and bond.possibleTors: continue
AttributeError: Bond instance has no attribute 'activeTors'


2007/10/5, Hairat Sabit <hairat at hotmail.com>:
>
> Dear all,I have a problem with torsion freedom. Since I am using autodock4, which allows some flexility on side chain of some amino acid. The torsion freedom given is 32 in constant.h file. 1) Have any of you tried to increase the limitation on? 2) Do I need to recompile the program before ?Thank you in advanceHS
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-- 
Paola Beassoni - PhD
Dpto. Biologia Molecular - FCEFQyN
Universidad Nacional de Rio Cuarto
Río Cuarto - Argentina
00-54-358-4676422
00-54-358-4676232 (Fax)



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